dimethyl({[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 567373
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: c12c(c3ncc(CN(C)C)cc3)cccc1CNCC2
• Canonical SMILES: CN(Cc1ccc(nc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C17H21N3/c1-20(2)12-13-6-7-17(19-10-13)16-5-3-4-14-11-18-9-8-15(14)16/h3-7,10,18H,8-9,11-12H2,1-2H3
• InChIKey: XWPXDHSQRXFMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5231566
• LogD (pH = 7.4): -0.5624395
• Log P: 2.328283
• 摩尔折射率: 83.7656 cm^3
• 极化性: 33.788788 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.49
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3